1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzene

C33H52F2O — CID 67896160

IUPAC1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzene
SMILESCCCCC1CCC(C2CCC(CCc3ccc(OCC4CCC(CC)CC4)c(F)c3F)CC2)CC1
InChIInChI=1S/C33H52F2O/c1-3-5-6-25-11-16-28(17-12-25)29-18-13-26(14-19-29)15-20-30-21-22-31(33(35)32(30)34)36-23-27-9-7-24(4-2)8-10-27/h21-22,24-29H,3-20,23H2,1-2H3
InChIKeyKKSKBEUGKQYKLW-UHFFFAOYSA-N
MW502.77 g/mol
LogP10.30
Rot. Bonds11

About 1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzene

1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzene (PubChem CID 67896160) has the molecular formula C33H52F2O and a molecular weight of 502.77 g/mol. Its IUPAC name is 1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzene
PubChem CID67896160
Molecular FormulaC33H52F2O
Molecular Weight502.77 g/mol
Exact Mass502.40
IUPAC Name1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzene
SMILESCCCCC1CCC(C2CCC(CCc3ccc(OCC4CCC(CC)CC4)c(F)c3F)CC2)CC1
InChIInChI=1S/C33H52F2O/c1-3-5-6-25-11-16-28(17-12-25)29-18-13-26(14-19-29)15-20-30-21-22-31(33(35)32(30)34)36-23-27-9-7-24(4-2)8-10-27/h21-22,24-29H,3-20,23H2,1-2H3
InChIKeyKKSKBEUGKQYKLW-UHFFFAOYSA-N
XLogP10.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.77
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzene with MolForge

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Related Compounds

1-[(4-ethylcyclohexyl)methoxy]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 67895712
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene
CID 67896108
1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-pentylbenzene
CID 135193369
1-[2-(4-cyclobutylcyclohexyl)ethyl]-4-ethoxy-2,3-difluorobenzene
CID 118119075
1-butoxy-4-[(4-butylcyclohexyl)methoxy]-2,3-difluorobenzene;1-butoxy-2,3-difluoro-4-[(4-pentylcyclohexyl)methoxy]benzene;1-butoxy-4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorobenzene;1-[(4-butylcyclohexyl)methoxy]-2,3-difluoro-4-pentoxybenzene;1-[(4-butylcyclohexyl)methoxy]-2,3-difluoro-4-propoxybenzene;2,3-difluoro-1-[(4-pentylcyclohexyl)methoxy]-4-propoxybenzene;1-ethoxy-2,3-difluoro-4-[(4-pentylcyclohexyl)methoxy]benzene;1-ethoxy-4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorobenzene;1-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-pentoxybenzene;1-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-propoxybenzene;molecular hydrogen
CID 158630984
1-butoxy-2,3-difluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]benzene;1-butoxy-4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorobenzene;2,3-difluoro-1-propyl-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]benzene;1-ethoxy-2,3-difluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]benzene;1-ethoxy-4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorobenzene;1-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methoxybenzene;1-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-pentylbenzene;1-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-propylbenzene;1-ethyl-4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorobenzene
CID 158791699
2,3-difluoro-1-methoxy-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]benzene
CID 19792983
1-(butoxymethyl)-2,3-difluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]benzene
CID 70364300
1-[2-(4-decylcyclohexyl)ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene
CID 59874056
1-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-propoxybenzene
CID 19792980
1-butoxy-4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorobenzene;1-ethoxy-4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorobenzene;1-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methoxybenzene
CID 145231747
1-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-4-(difluoromethoxy)-2,3-difluorobenzene
CID 18658955

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzene?
The IUPAC name of 1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzene (CID 67896160) is 1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzene.
What is the SMILES notation for 1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzene?
The canonical SMILES for 1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzene is CCCCC1CCC(C2CCC(CCc3ccc(OCC4CCC(CC)CC4)c(F)c3F)CC2)CC1.
What is the InChIKey of 1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzene?
The InChIKey is KKSKBEUGKQYKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52F2O/c1-3-5-6-25-11-16-28(17-12-25)29-18-13-26(14-19-29)15-20-30-21-22-31(33(35)32(30)34)36-23-27-9-7-24(4-2)8-10-27/h21-22,24-29H,3-20,23H2,1-2H3.
What are the key properties of 1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzene?
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzene has a molecular weight of 502.77 g/mol, XLogP of 10.30, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzene is sourced from PubChem (CID 67896160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).